1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 391248
• 分子式: C16H24Cl2N4
• 平均质量: 343.29456
• 单一同位素质量: 342.13780215
• SMILES: c1(CN2CCN(C3CCN(CC3)C)CC2)c(Cl)cncc1Cl
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H24Cl2N4/c1-20-4-2-13(3-5-20)22-8-6-21(7-9-22)12-14-15(17)10-19-11-16(14)18/h10-11,13H,2-9,12H2,1H3
• InChIKey: YIGJEXYWUHWEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5858846
• LogD (pH = 7.4): -0.04715499
• Log P: 1.7789853
• 摩尔折射率: 93.5546 cm^3
• 极化性: 36.58377 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.16
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3